ID: ALA4791065

Max Phase: Preclinical

Molecular Formula: C37H42N6O12S

Molecular Weight: 794.84

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCOCCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C37H42N6O12S/c1-38-33(47)30-34(42-35(56-30)23-9-10-39-27(21-23)40-31(45)22-5-6-22)55-20-18-53-16-14-51-12-11-50-13-15-52-17-19-54-26-4-2-3-24-29(26)37(49)43(36(24)48)25-7-8-28(44)41-32(25)46/h2-4,9-10,21-22,25H,5-8,11-20H2,1H3,(H,38,47)(H,39,40,45)(H,41,44,46)

Standard InChI Key:  XIXSYMFCRMFVAW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 794.84

Molecular Weight (Monoisotopic): 794.2581

AlogP: 1.84

#Rotatable Bonds: 22

Polar Surface Area: 222.91

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.43

CX Basic pKa: 3.20

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.10

Np Likeness Score: -0.95

References

1. Jiang X,Zhou J,Wang Y,Liu X,Xu K,Xu J,Feng F,Sun H.  (2021)  PROTACs suppression of GSK-3β, a crucial kinase in neurodegenerative diseases.,  210  [PMID:33097303] [10.1016/j.ejmech.2020.112949]

Source

Source(1):

• Scientific Literature